Triazolide Complexes of Sodium and Potassium in the Gas Phase
Bibliographic record
Abstract
Aromatic organometallic complexes, such as ferrocene and the “inverse sandwich complex” [Na 2 Cp] +, are stabilized via charge-transfer (C-T) interactions and cation-π interactions (i.e., charge-induced dipole and charge-quadrupole interactions). Much effort has gone into investigating systems that contain organic moieties, such as benzene or cyclopentadienyl ligands, but less attention has been paid to aromatic systems that contain heteroatoms (e.g., N), possibly owing to the complexity arising from a lowering of symmetry and the introduction of electron lone pair density and dipole moments. Here we investigate sodiated and potassiated clusters of 1,2,3-triazolide, [M x (123T) x −1 ] + ( x = 3, 4; M = Na, K), and 1,2,4-triazolide, [M x (124T) x −1 ] + ( x = 3, 4; M = Na, K), using a combination of infrared ion spectroscopy (IRIS) and DFT calculations. Cluster structures are strongly influenced by charge-dipole interactions and C-T interactions from N lone pairs to the metal cations. IRIS spectra indicated that the geometries of the triazolide moieties are essentially unperturbed by the interaction with the metal ions. Additional spectral features, not predicted by DFT calculations, that are observed in the 1500–1800 cm –1 region seem to be associated with combination bands involving C–H wagging and ring torsion motions.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".